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CIF file

# This CIF file was created by TO_anneal version 1.009

data_42_2_86_bgbmin.cif
# energy = 0.174417
#FD = 23.16 T-atoms/1000 Angstroms^3

_cell_length_a           13.3272
_cell_length_b           15.8856
_cell_length_c           4.8946
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'F m m 2'
_symmetry_Int_Tables_number 42

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.19787 0.10172 0.00000
O O_11_1 0.19908 0.00000 0.00448
O O_11_2 0.20701 0.13445 0.31528
O O_12_1 0.09955 0.13106 0.82654
Si Si2 0.00000 0.18649 0.76712
O O_22_1 0.00000 0.25000 0.99999

_iza_sc_Energy_eV_TO2 = 0.174417

_iza_sc_FrameworkDensity = 23.160538

_iza_sc_avgTD10 = 933.000

loop_
_iza_sc_CoordinationSequence
1 4 10 22 41 63 85 114 155 199 240 283 340 409 472 533 
1 4 12 25 38 59 90 122 154 188 238 297 348 399 460 540

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.6
6.6.6.6.6.6_{2}

#MMJT_TO_anneal_parms 17 13.327234439 15.885647994 4.894604659 0.197873014 0.101717614 0.186493417 0.767121298 0.199080980 0.004479928 0.207014684 0.134449992 0.315279012 0.099551235 0.131058118 0.826541115 0.249999826 0.999990300 0.174416505
# Graph Descriptor
# 42
# 2
# 0 4 
# 4
# 0 13 0
# 0 21 0
# 0 2 1
# 1 6 1

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42_2_86 Dupes Run TOTOPOL

CIF file